CID 16076978

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-2-ethenyl-1-[[(methylsulfonyl)amino]carbonyl]cyclopropyl]amino]carbonyl]-4-[(2-naphthalenylmethyl)sulfonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C34H46N4O9S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C)S(=O)(=O)CC3=CC4=CC=CC=C4C=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H46N4O9S2/c1-9-24-18-34(24,30(41)37-48(8,43)44)36-28(39)26-17-25(49(45,46)20-21-14-15-22-12-10-11-13-23(22)16-21)19-38(26)29(40)27(32(2,3)4)35-31(42)47-33(5,6)7/h9-16,24-27H,1,17-20H2,2-8H3,(H,35,42)(H,36,39)(H,37,41)/t24-,25-,26+,27-,34-/m1/s1
InChIKey
DADQIBDYNVOMAA-LSZMBSLFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(naphthalen-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.2706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.27788 244.4
[M+Na]+ 741.25982 241.5
[M-H]- 717.26332 248.7
[M+NH4]+ 736.30442 239.9
[M+K]+ 757.23376 240.0
[M+H-H2O]+ 701.26786 242.0
[M+HCOO]- 763.26880 243.6
[M+CH3COO]- 777.28445 278.2
[M+Na-2H]- 739.24527 251.2
[M]+ 718.27005 253.0
[M]- 718.27115 253.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.